[QE-users] QE installation error with gpu

[Paolo Giannozzi]

On 6/28/24 16:18, sjang at sejong.edu wrote:

> After successful (?) configure command, I made "make all" and I got 
> following error.
> 
> To me, it seems nvcc compiler doesn’t take '-gpu=cc80,cuda12.4' option.

in fact "configure" selects pgcc, not nvcc (don't ask me why). Ensure 
that you have NVidia compilers in the path, that OMPI_FC points to 
nvfortran, then use "configure" with the needed options only:

$ ./configure --with-cuda=$NVHPC_CUDA_HOME --with-cuda-cc=80 
--with-cuda-runtime=12.4 [ --prefix=$HOME/QE if you wish ]

Paolo
-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
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